CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04132_p0 (4430)

Formula C₁₆H₂₉N₃O₆S

MW 391.48

InChIKey HXJDWCWJDCOHDG-LCNNVXJVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 19

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.26

logP 1.6597

PSA 184.12

MR 98.8714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.16853

PM7_Total_Energy_ev -4866.29272

PM7_Electronic_Energy_ev -37255.49744

PM7_Dipole_Debye 3.85274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 427.01

PM7_COSMO_Volue_cubic_ang 485.29

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.0974172461752434

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCCCCC

Canonical_SMILES CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/f/h18-19,21,24H

InChI_3D 1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1

AuxInfo 1/1/N:5,8,10,11,12,9,6,13,7,14,16,15,1,3,2,4,17,18,19,20,22,24,21,23,25,26/E:(21,22)(24,25)/F:5,8,10,11,12,9,6,13,7,14,16,15,1,3,2,4,17,18,19,20,24,22,21,25,23,26/rA:55cCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;;s2s14;s4s9;s16;s2s7;s1s15;d1;d2;d3;d4;s3;s4;s13s14;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s24;s25;/rC:;-.866,2.2321,0;-3.4641,2.7321,0;-.634,-3.0981,0;4,8.6603,0;-.5,-.866,0;-2.5981,2.2321,0;3.5,7.7942,0;-1,-1.7321,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.7321,1.7321,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-4.3301,2.2321,0;.2321,-2.5981,0;1,3.4641,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-2.8481,1.799,0;3.933,7.5442,0;3.067,8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1.7321,1.2321,0;-1,.866,0;-4.7631,2.4821,0;.6651,-2.8481,0;

Duplicates DB04132_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p0.sdf

Formula	C₁₆H₂₉N₃O₆S
MW	391.48
InChIKey	HXJDWCWJDCOHDG-LCNNVXJVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	19
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.26
logP	1.6597
PSA	184.12
MR	98.8714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.16853
PM7_Total_Energy_ev	-4866.29272
PM7_Electronic_Energy_ev	-37255.49744
PM7_Dipole_Debye	3.85274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	427.01
PM7_COSMO_Volue_cubic_ang	485.29
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.0974172461752434
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCCCCC
Canonical_SMILES	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/f/h18-19,21,24H
InChI_3D	1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
AuxInfo	1/1/N:5,8,10,11,12,9,6,13,7,14,16,15,1,3,2,4,17,18,19,20,22,24,21,23,25,26/E:(21,22)(24,25)/F:5,8,10,11,12,9,6,13,7,14,16,15,1,3,2,4,17,18,19,20,24,22,21,25,23,26/rA:55cCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;;s2s14;s4s9;s16;s2s7;s1s15;d1;d2;d3;d4;s3;s4;s13s14;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s24;s25;/rC:;-.866,2.2321,0;-3.4641,2.7321,0;-.634,-3.0981,0;4,8.6603,0;-.5,-.866,0;-2.5981,2.2321,0;3.5,7.7942,0;-1,-1.7321,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.7321,1.7321,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-4.3301,2.2321,0;.2321,-2.5981,0;1,3.4641,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-2.8481,1.799,0;3.933,7.5442,0;3.067,8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1.7321,1.2321,0;-1,.866,0;-4.7631,2.4821,0;.6651,-2.8481,0;
Duplicates	DB04132_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p0.sdf